1.0 2019-10-16 14:27:45 UTC 2019-10-16 14:27:46 UTC FDB093713 Genistein 7-glucuronide-4'-sulfate C21H16Na2O14S 570.38 570.00561493 disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-oxido-4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylate disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-oxido-4-oxo-3-[4-(sulfooxy)phenyl]chromen-7-yl}oxy)oxane-2-carboxylate [Na+].[Na+].[H][C@@]1(OC2=CC([O-])=C3C(OC=C(C3=O)C3=CC=C(OS(O)(=O)=O)C=C3)=C2)O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C21H18O14S.2Na/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31;;/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31);;/q;2*+1/p-2/t16-,17-,18+,19-,21+;;/m0../s1 JZFIWABEFJYNRS-DSGPYVBMSA-L belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Isoflavonoid O-glycosides Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid salts Carboxylic acids Chromones Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavones Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic cations Organic oxides Organic sodium salts Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Phenylsulfates Polyols Pyranones and derivatives Secondary alcohols Sulfuric acid monoesters Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid salt Chromone Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Hydroxyisoflavonoid Isoflavone Isoflavonoid o-glycoside Isoflavonoid-7-o-glycoside Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic alkali metal salt Organic cation Organic oxide Organic oxygen compound Organic salt Organic sodium salt Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Phenoxy compound Phenylsulfate Polyol Pyran Pyranone Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Vinylogous acid logp 0.76 ALOGPS logs -2.20 ALOGPS solubility 3.58e+00 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic -2.5 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-oxido-4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylate ChemAxon average_mass 570.38 ChemAxon mono_mass 570.00561493 ChemAxon smiles [Na+].[Na+].[H][C@@]1(OC2=CC([O-])=C3C(OC=C(C3=O)C3=CC=C(OS(O)(=O)=O)C=C3)=C2)O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C21H16Na2O14S ChemAxon inchi InChI=1S/C21H18O14S.2Na/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31;;/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31);;/q;2*+1/p-2/t16-,17-,18+,19-,21+;;/m0../s1 ChemAxon inchikey JZFIWABEFJYNRS-DSGPYVBMSA-L ChemAxon polar_surface_area 232.24 ChemAxon refractivity 135.07 ChemAxon polarizability 46.96 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2782690 Specdb::MsMs 2782691 Specdb::MsMs 2782692 Specdb::MsMs 2926198 Specdb::MsMs 2926199 Specdb::MsMs 2926200 Specdb::NmrOneD 75072 Specdb::NmrOneD 75073 Specdb::NmrOneD 75074 Specdb::NmrOneD 75075 Specdb::NmrOneD 75076 Specdb::NmrOneD 75077 Specdb::NmrOneD 75078 Specdb::NmrOneD 75079 Specdb::NmrOneD 75080 Specdb::NmrOneD 75081 Specdb::NmrOneD 75082 Specdb::NmrOneD 75083 Specdb::NmrOneD 75084 Specdb::NmrOneD 75085 Specdb::NmrOneD 75086 Specdb::NmrOneD 75087 Specdb::NmrOneD 75088 Specdb::NmrOneD 75089 Specdb::NmrOneD 75090 Specdb::NmrOneD 75091 FOBI:030542